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piskuliche / Spectroscopy

This is a code for calculating the computational spectroscopy of systems. Calculates IR, Raman, 2DIR, and SFG.
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Spectral Density Calculation #10

Closed piskuliche closed 4 months ago

piskuliche commented 5 months ago

It would be helpful to eventually add the spectral density calculations for SFG and Raman to the calculation.

Short Term:

Longer Term:

piskuliche commented 5 months ago

I've made significant progress on this today.

New features: -> SFG spectral density added -> Raman spectral density added

Also - added the two dimensional histograms ofr spectral density and frequency distribution for the SFG calculation based on zdistance.

Currently bug testing, but should be in production soon.

It should be noted that this does include a change to the input file format, to add a line zmin, zmax, zhist after the w1min, w1max, ... line. This is to make the 2D histogram functional. Also, the deprecated ndigits option was removed.

piskuliche commented 4 months ago

This feature was added with the 1.0.0 release.